3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid

C15H13F3N2O3S — CID 169429143

IUPAC3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3S/c16-15(17,18)11-5-12(21)20-13(10(11)6-19)24-7-8-2-1-3-9(4-8)14(22)23/h1-4,10-11,13H,5,7H2,(H,20,21)(H,22,23)
InChIKeyGFPHCGPPXWSLRM-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.78
Rot. Bonds4

About 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid

3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 169429143) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID169429143
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3S/c16-15(17,18)11-5-12(21)20-13(10(11)6-19)24-7-8-2-1-3-9(4-8)14(22)23/h1-4,10-11,13H,5,7H2,(H,20,21)(H,22,23)
InChIKeyGFPHCGPPXWSLRM-UHFFFAOYSA-N
XLogP2.78
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

4-Chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
CID 169429138
3-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid
CID 169429154
3-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid
CID 169429155
5-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
CID 169429156
3-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
CID 169429157
3-[(3-Cyano-5-fluoro-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429165
3-[[3-Cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]-4-methylbenzoic acid
CID 169429179
3-[(3-Cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429150
3-[(3-Cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429158
3-[(3-Cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429159
3-[[3-Cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
CID 169429160
3-[[3-Cyano-4-(4-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
CID 169429164

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid (CID 169429143) is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid is N#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1C(F)(F)F.
What is the InChIKey of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is GFPHCGPPXWSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c16-15(17,18)11-5-12(21)20-13(10(11)6-19)24-7-8-2-1-3-9(4-8)14(22)23/h1-4,10-11,13H,5,7H2,(H,20,21)(H,22,23).
What are the key properties of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 358.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 169429143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).